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squash bug in fix srp that was incorrectly comparing cutoffs for triclinic cells

This commit is contained in:
Axel Kohlmeyer 2018-03-28 10:57:13 -04:00
parent b5b0f67bcd
commit b37664b44e
1 changed files with 15 additions and 6 deletions
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21
src/USER-MISC/fix_srp.cpp
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@ -264,12 +264,21 @@ void FixSRP::setup_pre_force(int zz)
rmax = sqrt(rsqmax);
double cutneighmax_srp = neighbor->cutneighmax + 0.51*rmax;
// find smallest cutghost
double cutghostmin = comm->cutghost[0];
if (cutghostmin > comm->cutghost[1])
cutghostmin = comm->cutghost[1];
if (cutghostmin > comm->cutghost[2])
cutghostmin = comm->cutghost[2];
double length0,length1,length2;
if (domain->triclinic) {
double *h_inv = domain->h_inv;
length0 = sqrt(h_inv[0]*h_inv[0] + h_inv[5]*h_inv[5] + h_inv[4]*h_inv[4]);
length1 = sqrt(h_inv[1]*h_inv[1] + h_inv[3]*h_inv[3]);
length2 = h_inv[2];
} else length0 = length1 = length2 = 1.0;
// find smallest cutghost.
// comm->cutghost is stored in fractional coordinates for triclinic
double cutghostmin = comm->cutghost[0]/length0;
if (cutghostmin > comm->cutghost[1]/length1)
cutghostmin = comm->cutghost[1]/length1;
if (cutghostmin > comm->cutghost[2]/length2)
cutghostmin = comm->cutghost[2]/length2;
// stop if cutghost is insufficient
if (cutneighmax_srp > cutghostmin){